Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002104

Phytochemical name: 2(3H)-Benzothiazolone

Synonymous chemical names:
2(3h)-benzothiazolone

External chemical identifiers:
CID:CID_13625, ChEMBL:CHEMBL276936, ChEBI:CHEBI:115196, ZINC:ZINC000000395576, FDASRS:7T26K7NG46, SureChEMBL:SCHEMBL54329, MolPort-000-141-501

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Chemical structure information

SMILES:
O=c1sc2c([nH]1)cccc2

InChI:
InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChIKey:
YEDUAINPPJYDJZ-UHFFFAOYSA-N

DeepSMILES:
O=cscc[nH]5)cccc6

Functional groups:
c=O, csc, c[nH]c

Link to spectral information:
MSBNK-Eawag-EQ337502, MSBNK-Eawag-EQ337503, MSBNK-Eawag-EQ337504, MSBNK-Eawag-EQ337505, MSBNK-Eawag-EQ337506, MSBNK-Eawag-EQ337507, MSBNK-Eawag-EQ337508, MSBNK-Eawag-EQ337509, MSBNK-Eawag-EQ337553, MSBNK-Eawag-EQ337552, MSBNK-Eawag-EQ337501, MSBNK-Eawag-EQ337554, MSBNK-Eawag-EQ337555, MSBNK-Eawag-EQ337556, MSBNK-Eawag-EQ337557, MSBNK-Eawag-EQ337558, MSBNK-Eawag-EQ337559, MSBNK-Eawag-EQ337551, MSBNK-CASMI_2016-SM871201, MSBNK-Athens_Univ-AU405906, MSBNK-Athens_Univ-AU405951, MSBNK-Antwerp_Univ-AN124325, MSBNK-Antwerp_Univ-AN124326, MSBNK-Antwerp_Univ-AN124327, MSBNK-Antwerp_Univ-AN124328, MSBNK-Antwerp_Univ-AN124329, MSBNK-Antwerp_Univ-AN124330, MSBNK-Athens_Univ-AU405952, MSBNK-Antwerp_Univ-AN124332, MSBNK-Antwerp_Univ-AN124331, MSBNK-Antwerp_Univ-AN124334, MSBNK-Antwerp_Univ-AN124335, MSBNK-Antwerp_Univ-AN124336, MSBNK-Athens_Univ-AU405901, MSBNK-Athens_Univ-AU405902, MSBNK-Athens_Univ-AU405903, MSBNK-Athens_Univ-AU405904, MSBNK-Antwerp_Univ-AN124333

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2s1

Scaffold Graph/Node level:
OC1NC2CCCCC2S1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: -1.29

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Chemical structure download